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1B5
1B5
表記:2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C18 H17 Cl N6 O
SMILES:O=C(NC(C)C)c2cnc1ncc(nc12)c4nn(c3cc(Cl)ccc34)C
InChi:InChI=1S/C18H17ClN6O/c1-9(2)22-18(26)12-7-20-17-16(12)23-13(8-21-17)15-11-5-4-10(19)6-14(11)25(3)24-15/h4-9H,1-3H3,(H,20,21)(H,22,26)
定義日:2012-11-20
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
1SO
1SO
表記:(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
組成式:C19 H30 N4 O5
SMILES:O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
InChi:InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1
定義日:2013-05-21
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
2CZ
2CZ
表記:N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
組成式:C8 H16 N2 O4
SMILES:O=C(NC1CNCC(O)C(O)C1O)C
InChi:InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1
定義日:2013-09-20
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
2FN
2FN
表記:N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
組成式:C32 H42 Cl N3 O10 S
SMILES:Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(CO)C(O)C(O)C2O)c4NC(=O)C3CCN(C(C)C)CC3)cc5
InChi:InChI=1S/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/m1/s1
定義日:2013-10-09
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
3SS
3SS
表記:3-disulfanylpropanoic acid
組成式:C3 H6 O2 S2
SMILES:O=C(O)CCSS
InChi:InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5)
定義日:2013-06-12
最終更新日:2013-10-18
公開日:2013-10-23
識別子（ID）:3-disulfanylpropanoic acid
3PK
3PK
表記:(2S)-1-(pentanoyloxy)propan-2-yl hexanoate
組成式:C14 H26 O4
SMILES:O=C(OC(C)COC(=O)CCCC)CCCCC
InChi:InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
定義日:2010-11-08
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:(2S)-1-(pentanoyloxy)propan-2-yl hexanoate
W07
W07
表記:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
組成式:C24 H34 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
InChi:InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1
定義日:2013-05-23
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
W12
W12
表記:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
組成式:C28 H42 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
InChi:InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1
定義日:2012-11-08
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
T08
T08
表記:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
組成式:C26 H38 O5
SMILES:O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO
InChi:InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1
定義日:2013-05-24
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
1B7
1B7
表記:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
組成式:C21 H25 Cl N2 O2 S
SMILES:O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
InChi:InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
定義日:2012-11-21
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
2D8
2D8
表記:(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
組成式:C6 H14 N O4 P
SMILES:O=P(O)(C(N)C)CC(C(=O)O)C
InChi:InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
定義日:2013-09-25
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
O11
O11
表記:(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
組成式:C26 H38 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO
InChi:InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1
定義日:2013-05-24
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
1KM
1KM
表記:(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
組成式:C6 H14 N O6 P S
SMILES:C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
InChi:InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1
定義日:2013-03-05
最終更新日:2013-09-27
公開日:2013-10-02
識別子（ID）:(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
1YG
1YG
表記:(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
組成式:C20 H23 N3 O2 S2
SMILES:O=C(Nc2ncc(SCc1ncc(o1)C(C)(C)C)s2)C(c3ccccc3)C
InChi:InChI=1S/C20H23N3O2S2/c1-13(14-8-6-5-7-9-14)18(24)23-19-22-11-17(27-19)26-12-16-21-10-15(25-16)20(2,3)4/h5-11,13H,12H2,1-4H3,(H,22,23,24)/t13-/m0/s1
定義日:2013-08-02
最終更新日:2013-09-27
公開日:2013-10-02
識別子（ID）:(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
AVL
AVL
表記:2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
組成式:C14 H18 N2 O
SMILES:O=C(c1c2ccccn2nc1C(C)C)C(C)C
InChi:InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
定義日:2012-08-28
最終更新日:2013-09-27
公開日:2013-10-02
識別子（ID）:2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
XQC
XQC
表記:4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
組成式:C18 H23 N O4
SMILES:Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
InChi:InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1
定義日:2013-07-12
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
1EB
1EB
表記:N-(4-nitrophenyl)cyclopropanecarboxamide
組成式:C10 H10 N2 O3
SMILES:O=C(Nc1ccc([N+]([O-])=O)cc1)C2CC2
InChi:InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)
定義日:2013-08-13
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:N-(4-nitrophenyl)cyclopropanecarboxamide
20N
20N
表記:N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
組成式:C12 H14 N2 O2
SMILES:O=C(Nc1ccc(NC(=O)C)cc1)C2CC2
InChi:InChI=1S/C12H14N2O2/c1-8(15)13-10-4-6-11(7-5-10)14-12(16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,13,15)(H,14,16)
定義日:2013-08-13
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
20O
20O
表記:(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
組成式:C21 H18 N2 O3 S
SMILES:O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)C4CC4c3cccnc3
InChi:InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
定義日:2013-08-13
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
20P
20P
表記:(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide
組成式:C15 H14 N2 O
SMILES:O=C(Nc1ccncc1)C3CC3c2ccccc2
InChi:InChI=1S/C15H14N2O/c18-15(17-12-6-8-16-9-7-12)14-10-13(14)11-4-2-1-3-5-11/h1-9,13-14H,10H2,(H,16,17,18)/t13-,14+/m1/s1
定義日:2013-08-13
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide
URQ
URQ
表記:(2S)-3-(carbamoylamino)-2-methylpropanoic acid
組成式:C5 H10 N2 O3
SMILES:O=C(NCC(C(=O)O)C)N
InChi:InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m0/s1
定義日:2013-07-02
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(2S)-3-(carbamoylamino)-2-methylpropanoic acid
1Q6
1Q6
表記:6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
組成式:C17 H25 N5 O2
SMILES:n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1
定義日:2013-04-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
1Q7
1Q7
表記:6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
組成式:C17 H25 N5 O2
SMILES:n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
定義日:2013-04-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
1UX
1UX
表記:1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
組成式:C22 H29 N5 O3 S2
SMILES:n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
InChi:InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
定義日:2013-06-13
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
YUN
YUN
表記:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
組成式:C17 H15 Br N4 O
SMILES:Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
定義日:2013-08-02
最終更新日:2013-09-06
公開日:2013-09-11
識別子（ID）:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

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